Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations
出版年份 2021 全文链接
标题
Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations
作者
关键词
-
出版物
ACS Catalysis
Volume 12, Issue 1, Pages 698-708
出版商
American Chemical Society (ACS)
发表日期
2021-12-27
DOI
10.1021/acscatal.1c04661
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations
- (2021) Chun-Hui Zhang et al. ACS Central Science
- Elucidating the dual mode of action of dipeptidyl enoates in the inhibition of rhodesain cysteine proteases
- (2021) Kemel Arafet et al. CHEMISTRY-A EUROPEAN JOURNAL
- Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides
- (2021) Miquel A. Galmés et al. Journal of Chemical Information and Modeling
- A white-knuckle ride of open COVID drug discovery
- (2021) Frank von Delft et al. NATURE
- Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease
- (2021) Maya G. Deshmukh et al. STRUCTURE
- Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency
- (2021) Chun-Hui Zhang et al. ACS Medicinal Chemistry Letters
- Inhibition Mechanism of SARS‐CoV‐2 Main Protease with Ketone‐Based Inhibitors Unveiled by Multiscale Simulations: Insights for Improved Designs**
- (2021) Carlos A. Ramos‐Guzmán et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
- (2020) Zhenming Jin et al. NATURE
- Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease
- (2020) Wenhao Dai et al. SCIENCE
- Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors
- (2020) Linlin Zhang et al. SCIENCE
- Remdesivir: A Review of Its Discovery and Development Leading to Emergency Use Authorization for Treatment of COVID-19
- (2020) Richard T. Eastman et al. ACS Central Science
- Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography
- (2020) Daniel W. Kneller et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19
- (2020) Robert L. Hoffman et al. JOURNAL OF MEDICINAL CHEMISTRY
- Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale Methods
- (2020) Carlos A. Ramos-Guzmán et al. ACS Catalysis
- QMCube ( QM 3 ): An all‐purpose suite for multiscale QM / MM calculations
- (2020) Sergio Martí JOURNAL OF COMPUTATIONAL CHEMISTRY
- Analyzing cysteine site neighbors in proteins to reveal dimethyl fumarate targets
- (2019) Arianna Carolina Rosa et al. PROTEOMICS
- Molecular Insights into the Substrate-Assisted Mechanism of Viral DNA 3’-End Processing in Intasome of Prototype Foamy Virus Integrase from Molecular Dynamic and QM/MM Studies.
- (2019) Agnieszka Krzemińska et al. Journal of Chemical Information and Modeling
- Computational Study of the Catalytic Mechanism of the Cruzain Cysteine Protease
- (2017) Kemel Arafet et al. ACS Catalysis
- Reaction coordinates and transition states in enzymatic catalysis
- (2017) Kirill Zinovjev et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Dimethyl Fumarate Inhibits the Nuclear Factor κB Pathway in Breast Cancer Cells by Covalent Modification of p65 Protein
- (2015) Irida Kastrati et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Peptide Bond Formation Mechanism Catalyzed by Ribosome
- (2015) Katarzyna Świderek et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Range-Separated DFT Functionals are Necessary to Model Thio-Michael Additions
- (2013) Jennifer M. Smith et al. Journal of Chemical Theory and Computation
- PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data
- (2013) Daniel R. Roe et al. Journal of Chemical Theory and Computation
- Role of Solvent on Nonenzymatic Peptide Bond Formation Mechanisms and Kinetic Isotope Effects
- (2013) Katarzyna Świderek et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions
- (2011) Mats H. M. Olsson et al. Journal of Chemical Theory and Computation
- g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
- (2010) Jochen S. Hub et al. Journal of Chemical Theory and Computation
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